(2α,3Beta,5α,11α,12Beta)-2,11-Dihydroxy-4,4-Dimethyl-3-(Sulfooxy)Ergosta-8,14,24(28)-Trien-12-Yl Acetate

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Properties Simple | Detailed

Formula C32H50O8S
IUPAC Name [(2r,3r,5r,10s,11s,12s,13r,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-2,11-dihydroxy-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Molecular Mass 594.800 g·mol−1
Heat of Formation -1647.1 ± 16.7 kJ·mol−1
Dipole Moment 7.70 ± 1.08 D
Volume 724.11 Å 3
Surface Area 546.14 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
Synonyms
  • 4,4,24-tcttas
  • 4,4,24-trimethylcholesta-8,14,24(28)-trien-2,3,11,12-tetrol 12-acetate-3-sulfate
  • [(2r,3r,5r,10s,11s,12s,13r,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-2,11-dihydroxy-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
  • [(2r,3r,5r,10s,11s,12s,13r,17r)-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2r)-6-methyl-5-methylidene-heptan-2-yl]-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] ethanoate
  • acetic acid [(2r,3r,5r,10s,11s,12s,13r,17r)-2,11-dihydroxy-17-[(1r)-4-isopropyl-1-methyl-pent-4-enyl]-4,4,10,13-tetramethyl-3-sulfoxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] ester
CAS Number(s)
  • 131319-90-9
InChIKey BGABDSBXSCYPTK-MUSHREFUSA-N
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